GENERAL INFO

Title: 000285086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H22NO3PS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1374.88645031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5600 -2.9244 -4.1184 5.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0400 -111.0386 -113.5563 6.0762 -0.3225 -3.6816

JOB |

Energies

Energy Value Units
SCF Done: -1374.88638736 Eh
Zero-point correction 0.310239 Eh
Thermal correction to Energy 0.331217 Eh
Thermal correction to Enthalpy 0.332161 Eh
Thermal correction to Gibbs Free Energy 0.255541 Eh
Sum of electronic and zero-point Energies -1374.576148 Eh
Sum of electronic and thermal Energies -1374.555170 Eh
Sum of electronic and thermal Enthalpies -1374.554226 Eh
Sum of electronic and thermal Free Energies -1374.630846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4768 3.8772 -3.2518 5.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8845 -110.3404 -112.8444 5.0938 2.2056 3.4604

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